Crystallography Open Database

Information card for entry 1503168

Preview

Coordinates	1503168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 N2 O4
Calculated formula	C24 H24 N2 O4
SMILES	N1(c2ccccc2)C(=O)[C@@H]2[C@H](C1=O)[C@@H](N[C@]2(CC=C)C(=O)OCC)c1ccccc1.N1(c2ccccc2)C(=O)[C@H]2[C@@H](C1=O)[C@H](N[C@@]2(CC=C)C(=O)OCC)c1ccccc1
Title of publication	Development of a 2-aza-Cope-[3 + 2] dipolar cycloaddition strategy for the synthesis of quaternary proline scaffolds.
Authors of publication	McCormack, Michael P.; Shalumova, Tamila; Tanski, Joseph M.; Waters, Stephen P.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	17
Pages of publication	3906 - 3909
a	9.941 ± 0.003 Å
b	10.774 ± 0.003 Å
c	11.867 ± 0.003 Å
α	77.103 ± 0.003°
β	66.061 ± 0.003°
γ	65.409 ± 0.003°
Cell volume	1054 ± 0.5 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0405
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1503168.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503168.cif
37055	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503168 via cif-deposit CGI script.	1503168.cif